MgTi5

传统材料 TRA

MP-ID: mp-1094343 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MgTi5

MP-ID

mp-1094343

Elements

Sites

Density

4.0857

g/cm³

Volume

107.15

Å³

Cell a

5.1120

Cell b

5.1120

Cell c

4.7346

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
18.74	4.7346	1.8	(0,0,0,1)
20.06	4.4271	4.3	(1,0,-1,0)
27.58	3.2337	4.3	(1,0,-1,1)
35.11	2.5560	37.8	(2,-1,-1,0)
38.01	2.3673	39.1	(0,0,0,2)
40.09	2.2492	50.0	(1,1,-2,1)
40.09	2.2492	100.0	(2,-1,-1,1)
52.70	1.7368	21.2	(2,-1,-1,2)
62.99	1.4757	23.1	(3,0,-3,0)
70.07	1.3429	24.5	(2,-1,-1,3)
74.20	1.2780	3.5	(4,-2,-2,0)
75.99	1.2523	25.3	(3,0,-3,2)
77.34	1.2338	6.0	(2,2,-4,1)
77.34	1.2338	12.0	(4,-2,-2,1)
81.28	1.1837	3.5	(0,0,0,4)
86.55	1.1246	1.5	(2,2,-4,2)
86.55	1.1246	3.0	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.10766

eV/atom

Energy/atom

-6.74366

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-6.7437

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

0.9262

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.806

Family

Ti-based Alloy

Matrix Element

Ti · 0.833

Related Tasks

Related computation task IDs (1)

aaaefhvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094343

Reference Citation

The crystal structure and related material properties of MgTi5 were obtained from the Materials Project database (MP-ID: mp-1094343, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11198982
_cell_length_b   5.11198982
_cell_length_c   4.73459000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi5
_chemical_formula_sum   'Mg1 Ti5'
_cell_volume   107.15019836
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.66830300  0.00000000  0.00000000  1.0
  Ti  Ti2  1  0.00000000  0.66830300  0.00000000  1.0
  Ti  Ti3  1  0.33169700  0.33169700  0.00000000  1.0
  Ti  Ti4  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti5  1  0.66666700  0.33333300  0.50000000  1.0

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